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NCID-ZINC05249451

 MMsINC code: MMs02450618
Type: Neutral
Formula: C27H42O6
SMILES:   O(C(=O)C)C1CC2C(C3CCC(C(C(OC)=O)C)C13C)CCC1CC(OC(=O)C)CCC12C
InChI:   InChI=1/C27H42O6/c1-15(25(30)31-6)21-9-10-22-20-8-7-18-13-19(32-16(2)28)11-12-26(18,4)23(20)14-24(27(21,22)5)33-17(3)29/h15,18-24H,7-14H2,1-6H3/t15-,18+,19+,20-,21+,22+,23-,24-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.627 g/mol  logS: -6.25498  SlogP: 4.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161628  Sterimol/B1: 2.40716  Sterimol/B2: 4.64275  Sterimol/B3: 6.50428
  Sterimol/B4: 7.03888  Sterimol/L: 17.0975 
 
 Surface and Volume Properties
  Accessible surface: 680.631  Positive charged surface: 492.757  Negative charged surface: 187.874  Volume: 453.875
  Hydrophobic surface: 561.224  Hydrophilic surface: 119.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.